GENERAL INFO

Title: 000235981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -827.593222571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3670 -0.4178 3.5593 4.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9135 -105.1282 -122.5967 -3.8139 -4.4767 -8.0204

JOB |

Energies

Energy Value Units
SCF Done: -827.593159146 Eh
Zero-point correction 0.355019 Eh
Thermal correction to Energy 0.375717 Eh
Thermal correction to Enthalpy 0.376662 Eh
Thermal correction to Gibbs Free Energy 0.304394 Eh
Sum of electronic and zero-point Energies -827.238140 Eh
Sum of electronic and thermal Energies -827.217442 Eh
Sum of electronic and thermal Enthalpies -827.216498 Eh
Sum of electronic and thermal Free Energies -827.288765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4092 -0.0525 3.5548 4.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4698 -107.1880 -118.6402 -4.8836 -4.1620 -10.3572

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